3,3-dimethyl-5-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid

C26H34N4O3 — CID 26742376

IUPAC3,3-dimethyl-5-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid
SMILESCc1nc(-c2ccccc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CC(C)(C)CC(=O)O)n1
InChIInChI=1S/C26H34N4O3/c1-17-28-22(18-7-5-4-6-8-18)12-23(29-17)21-16-30-10-9-19(21)11-20(30)15-27-24(31)13-26(2,3)14-25(32)33/h4-8,12,19-21H,9-11,13-16H2,1-3H3,(H,27,31)(H,32,33)/t19-,20+,21-/m0/s1
InChIKeyURHBCKZKKRNNAW-HBMCJLEFSA-N
MW450.58 g/mol
LogP3.64
Rot. Bonds8

About 3,3-dimethyl-5-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid

3,3-dimethyl-5-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid (PubChem CID 26742376) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is 3,3-dimethyl-5-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid
PubChem CID26742376
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name3,3-dimethyl-5-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid
SMILESCc1nc(-c2ccccc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CC(C)(C)CC(=O)O)n1
InChIInChI=1S/C26H34N4O3/c1-17-28-22(18-7-5-4-6-8-18)12-23(29-17)21-16-30-10-9-19(21)11-20(30)15-27-24(31)13-26(2,3)14-25(32)33/h4-8,12,19-21H,9-11,13-16H2,1-3H3,(H,27,31)(H,32,33)/t19-,20+,21-/m0/s1
InChIKeyURHBCKZKKRNNAW-HBMCJLEFSA-N
XLogP3.64
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,3-dimethyl-5-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 40776938
2-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid
CID 26742370
1-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 26742382
4-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-4-oxobutanoic acid
CID 40777143
N-[[(2R,4S,5S)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
CID 162795741
1-[4-[[5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]piperidin-1-yl]ethanone
CID 75111289
5-[[(2R,4S,5S)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid
CID 162808614
N-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
CID 74505655
N-[[(2R,4S,5S)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
CID 163143365
4-[[5-[6-(2-methoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-4-oxobutanoic acid
CID 74734312
2-[2-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid
CID 74734458
[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 45360439

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid?
The IUPAC name of 3,3-dimethyl-5-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid (CID 26742376) is 3,3-dimethyl-5-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid is Cc1nc(-c2ccccc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CC(C)(C)CC(=O)O)n1.
What is the InChIKey of 3,3-dimethyl-5-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid?
The InChIKey is URHBCKZKKRNNAW-HBMCJLEFSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-17-28-22(18-7-5-4-6-8-18)12-23(29-17)21-16-30-10-9-19(21)11-20(30)15-27-24(31)13-26(2,3)14-25(32)33/h4-8,12,19-21H,9-11,13-16H2,1-3H3,(H,27,31)(H,32,33)/t19-,20+,21-/m0/s1.
What are the key properties of 3,3-dimethyl-5-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid?
3,3-dimethyl-5-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid has a molecular weight of 450.58 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 26742376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).